2-(2,5-dimethylphenyl)acetonitrile

• ChemBase ID: 52404
• Molecular Formular: C10H11N
• Molecular Mass: 145.20104
• Monoisotopic Mass: 145.08914936
• SMILES: c1(c(ccc(c1)C)C)CC#N
• Canonical SMILES: Cc1ccc(cc1CC#N)C
• InChI: InChI=1S/C10H11N/c1-8-3-4-9(2)10(7-8)5-6-11/h3-4,7H,5H2,1-2H3
• InChIKey: HCELORQTHSKCQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylphenyl)acetonitrile
• IUPAC Traditional name: acetonitrile, (2,5-xylyl)-
• Synonyms: 2,5-Dimethylphenylacetonitrile; 2-(2,5-Dimethylphenyl)acetonitrile; 2,5-Dimethylbenzyl cyanide; 2,5-Dimethylphenylacetonitrile; 2,5-二甲基苯乙腈

Database IDs

• CAS Number: 16213-85-7
• EC Number: 240-339-3
• MDL Number: MFCD00013816
• Beilstein Number: 2084136
• PubChem SID: 162057167
• PubChem CID: 27753

CALCULATED PROPERTIES

• Acid pKa: 14.573333
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6957858
• LogD (pH = 7.4): 2.6957858
• Log P: 2.6957858
• Molar Refractivity: 46.4273 cm^3
• Polarizability: 17.400072 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-29°C; 27-29°C
• Boiling Point: 73°C/1mm; 73°C/1mm

Safety Information

• Storage Warning: IRRITANT
• RTECS: AM2675000
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%; 98+%